GENERAL INFO

Title: 000009775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Cl 2 F 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1395.07076372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7821 0.0010 0.5577 0.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0845 -56.5052 -58.9132 0.0116 -1.1856 0.0086

JOB |

Energies

Energy Value Units
SCF Done: -1395.07075465 Eh
Zero-point correction 0.022610 Eh
Thermal correction to Energy 0.030684 Eh
Thermal correction to Enthalpy 0.031629 Eh
Thermal correction to Gibbs Free Energy -0.011268 Eh
Sum of electronic and zero-point Energies -1395.048145 Eh
Sum of electronic and thermal Energies -1395.040070 Eh
Sum of electronic and thermal Enthalpies -1395.039126 Eh
Sum of electronic and thermal Free Energies -1395.082022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8600 -0.0012 -0.4282 0.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2630 -56.5052 -59.3252 -0.0048 0.8026 -0.0012

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